Information card for entry 2015625

Structure parameters

• Chemical name: chloro[tris(2-nitrobenzylaminoethyl)amine-κ^4^N]copper(II) chloride ethanol solvate
• Formula: C29 H39 Cl2 Cu N7 O7
• Calculated formula: C29 H39 Cl2 Cu N7 O7
• SMILES: [Cu]123(Cl)[N](CC[NH]1Cc1c(cccc1)N(=O)=O)(CC[NH]2Cc1c(cccc1)N(=O)=O)CC[NH]3Cc1c(cccc1)N(=O)=O.[Cl-].OCC
• Title of publication: Comparison of copper imine and amine podates: geometric consequences of podand size and donor type
• Authors of publication: Coyle, Joanne L.; Fuller, Anna; McKee, Vickie; Nelson, Jane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m472 - m476
• a: 13.183 ± 0.005 Å
• b: 14.485 ± 0.006 Å
• c: 16.914 ± 0.007 Å
• α: 90°
• β: 95.319 ± 0.007°
• γ: 90°
• Cell volume: 3216 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1218
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes